4-(azepan-1-yl)benzaldehyde

• ChemBase ID: 234458
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(c2ccc(C=O)cc2)CCCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCCCCC1
• InChI: InChI=1S/C13H17NO/c15-11-12-5-7-13(8-6-12)14-9-3-1-2-4-10-14/h5-8,11H,1-4,9-10H2
• InChIKey: MIMHJRMSIZFETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(azepan-1-yl)benzaldehyde
• Synonyms: 4-azepan-1-ylbenzaldehyde

Database IDs

• MDL Number: MFCD06357359
• PubChem SID: 164290368
• PubChem CID: 2507867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0490935
• LogD (pH = 7.4): 3.0882046
• Log P: 3.0887268
• Molar Refractivity: 63.8136 cm^3
• Polarizability: 23.688488 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%